3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine

C12H15Cl2N — CID 79346821

IUPAC3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2N/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyTVMAJGSKPSVOCQ-UHFFFAOYSA-N
MW244.17 g/mol
LogP4.01
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine

3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine (PubChem CID 79346821) has the molecular formula C12H15Cl2N and a molecular weight of 244.17 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
PubChem CID79346821
Molecular FormulaC12H15Cl2N
Molecular Weight244.17 g/mol
Exact Mass243.06
IUPAC Name3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2N/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyTVMAJGSKPSVOCQ-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine (CID 79346821) is 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine is CCCNCC=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine?
The InChIKey is TVMAJGSKPSVOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-2-7-15-8-3-4-10-5-6-11(13)12(14)9-10/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine?
3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine has a molecular weight of 244.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79346821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).